摘要
根据原子价的量子化学定义,采用3-21G基组的ab initio方法,对B_2H_6及其桥原子取代物H_4B_2X_2(X=F,Cl,OH,NH_2,CH_3)进行几何构型优化,讨论桥原子的成键特征,并计算了B_4H_(10)、B_5H_9和B_5H_(11)等硼氢化合物的原子价,讨论了它们的亲电和亲核取代反应活性。
In this paper, 3-2 IG ah initio calculations are performed on B2H6 and its substituted derivatives of bridged atoms H2B2X2(X = F, Cl, OH, NH2, CH3), these geometries are optimized with the energy gradient technique. According to the quantum chemical definition of atomic valence, the valences of bridged atoms are calculated to study the characteristics of bridged bond B-X-B, Some bridged boron hydrides B4H10, B5H9, and B5H11 are also calculated to discuss the atomic valences and reactivities of bridged atoms.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1991年第3期353-355,共3页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
硼
化合物
反应性
桥键
化合价
Atomic valences, Boron Compouds, Bridged bond, Reactivities, Ab initio calculations
